1-ethyl-4-{5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 825546
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(onc1C1=CCN(CC1)CC)C1N(C(=O)c2occc2)CCC1
• Canonical SMILES: CCN1CCC(=CC1)c1noc(n1)C1CCCN1C(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-2-21-10-7-13(8-11-21)16-19-17(25-20-16)14-5-3-9-22(14)18(23)15-6-4-12-24-15/h4,6-7,12,14H,2-3,5,8-11H2,1H3
• InChIKey: FMQXXSQLYFCZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-ethyl-4-{5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-3,6-dihydro-2H-pyridine
• 别名: 1-ethyl-4-{5-[1-(2-furoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12851083
• LogD (pH = 7.4): 1.5964543
• Log P: 2.1065156
• 摩尔折射率: 94.9839 cm^3
• 极化性: 34.9399 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.01
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4